REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3d01_1_F DATA FIRST_RESID 2 DATA SEQUENCE TENLYFQGXS DVIEGRLKEL GFTLPVXXXX XANYVPFTIS GNLLYVSGQL DATA SEQUENCE PXESGKIAVT GLVGRDVDVA SAQRAAELCA VNILAQVKAA LNGDLSKIRR DATA SEQUENCE VIKLNGFVAS VPEFVEQHLV INGASNLIAT VLGEPGRHAR AAVGXASLPF DATA SEQUENCE NASVEIDAIV EID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.780 174.700 0.134 0.000 1.109 2 T CA 0.000 62.146 62.100 0.077 0.000 1.349 2 T CB 0.000 68.898 68.868 0.049 0.000 0.612 3 E N 1.946 122.214 120.200 0.113 0.000 2.106 3 E HA -0.027 4.323 4.350 0.000 0.000 0.192 3 E C 1.922 178.678 176.600 0.258 0.000 0.984 3 E CA 1.202 57.719 56.400 0.195 0.000 0.806 3 E CB -0.105 29.639 29.700 0.074 0.000 0.750 3 E HN 0.369 nan 8.360 nan 0.000 0.458 4 N N 0.608 119.370 118.700 0.104 0.000 2.069 4 N HA -0.182 4.558 4.740 0.000 0.000 0.191 4 N C 1.643 177.253 175.510 0.166 0.000 1.031 4 N CA 0.801 53.903 53.050 0.086 0.000 0.852 4 N CB -0.123 38.381 38.487 0.028 0.000 1.018 4 N HN 0.057 nan 8.380 nan 0.000 0.423 5 L N -0.262 121.052 121.223 0.152 0.000 2.046 5 L HA -0.089 4.251 4.340 0.000 0.000 0.208 5 L C 1.961 178.934 176.870 0.171 0.000 1.077 5 L CA 1.536 56.456 54.840 0.132 0.000 0.747 5 L CB -1.211 40.910 42.059 0.103 0.000 0.896 5 L HN 0.317 nan 8.230 nan 0.000 0.432 6 Y N -0.722 119.655 120.300 0.129 0.000 2.070 6 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 6 Y C 2.281 178.247 175.900 0.110 0.000 1.148 6 Y CA 2.084 60.252 58.100 0.113 0.000 1.125 6 Y CB -0.694 37.852 38.460 0.144 0.000 0.975 6 Y HN 0.178 nan 8.280 nan 0.000 0.492 7 F N -0.084 119.912 119.950 0.078 0.000 2.171 7 F HA -0.262 4.265 4.527 0.000 0.000 0.300 7 F C 2.584 178.337 175.800 -0.078 0.000 1.090 7 F CA 1.536 59.523 58.000 -0.021 0.000 1.293 7 F CB -0.432 38.610 39.000 0.070 0.000 1.013 7 F HN 0.132 nan 8.300 nan 0.000 0.486 8 Q N 0.871 120.756 119.800 0.142 0.000 2.119 8 Q HA 0.046 4.386 4.340 0.000 0.000 0.201 8 Q C 1.514 177.500 176.000 -0.024 0.000 0.972 8 Q CA 0.902 56.736 55.803 0.052 0.000 0.847 8 Q CB -0.855 27.915 28.738 0.053 0.000 0.903 8 Q HN 0.290 nan 8.270 nan 0.000 0.433 12 D N 2.241 122.612 120.400 -0.049 0.000 2.149 12 D HA -0.041 4.599 4.640 0.000 0.000 0.198 12 D C 1.897 178.172 176.300 -0.041 0.000 0.990 12 D CA 1.270 55.248 54.000 -0.037 0.000 0.839 12 D CB -0.270 40.510 40.800 -0.033 0.000 0.948 12 D HN 0.278 nan 8.370 nan 0.000 0.460 13 V N 0.896 120.772 119.914 -0.062 0.000 2.358 13 V HA -0.193 3.927 4.120 0.000 0.000 0.246 13 V C 2.485 178.552 176.094 -0.045 0.000 1.047 13 V CA 0.984 63.250 62.300 -0.057 0.000 1.035 13 V CB -0.310 31.465 31.823 -0.080 0.000 0.658 13 V HN 0.167 nan 8.190 nan 0.000 0.452 14 I N -0.022 120.516 120.570 -0.053 0.000 2.127 14 I HA -0.269 3.901 4.170 0.000 0.000 0.241 14 I C 2.556 178.661 176.117 -0.020 0.000 1.075 14 I CA 1.847 63.124 61.300 -0.039 0.000 1.334 14 I CB -0.428 37.544 38.000 -0.046 0.000 1.040 14 I HN 0.361 nan 8.210 nan 0.000 0.405 15 E N 0.549 120.739 120.200 -0.017 0.000 2.204 15 E HA -0.137 4.213 4.350 0.000 0.000 0.194 15 E C 2.285 178.889 176.600 0.007 0.000 0.989 15 E CA 0.999 57.398 56.400 -0.001 0.000 0.824 15 E CB -0.271 29.428 29.700 -0.002 0.000 0.756 15 E HN 0.628 nan 8.360 nan 0.000 0.477 16 G N 1.387 110.185 108.800 -0.003 0.000 2.402 16 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 16 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 16 G C 1.577 176.481 174.900 0.007 0.000 1.162 16 G CA 0.315 45.415 45.100 -0.000 0.000 0.777 16 G HN 0.102 nan 8.290 nan 0.000 0.539 17 R N -0.702 119.801 120.500 0.005 0.000 2.096 17 R HA 0.008 4.348 4.340 0.000 0.000 0.235 17 R C 2.413 178.737 176.300 0.039 0.000 1.127 17 R CA 0.981 57.089 56.100 0.014 0.000 0.968 17 R CB -0.427 29.876 30.300 0.004 0.000 0.861 17 R HN 0.352 nan 8.270 nan 0.000 0.440 18 L N 1.512 122.763 121.223 0.047 0.000 2.056 18 L HA -0.127 4.213 4.340 0.000 0.000 0.207 18 L C 1.679 178.626 176.870 0.129 0.000 1.078 18 L CA 1.809 56.708 54.840 0.097 0.000 0.749 18 L CB -0.225 41.879 42.059 0.074 0.000 0.901 18 L HN -0.035 nan 8.230 nan 0.000 0.433 19 K N -0.395 120.047 120.400 0.070 0.000 2.097 19 K HA -0.191 4.129 4.320 0.000 0.000 0.206 19 K C 1.915 178.526 176.600 0.018 0.000 1.049 19 K CA 1.787 58.098 56.287 0.040 0.000 0.933 19 K CB -0.163 32.348 32.500 0.018 0.000 0.717 19 K HN 0.471 nan 8.250 nan 0.000 0.442 20 E N 0.670 120.884 120.200 0.023 0.000 2.204 20 E HA -0.159 4.191 4.350 0.000 0.000 0.195 20 E C 1.662 178.271 176.600 0.015 0.000 0.990 20 E CA 0.802 57.209 56.400 0.011 0.000 0.821 20 E CB -0.029 29.679 29.700 0.013 0.000 0.750 20 E HN 0.274 nan 8.360 nan 0.000 0.477 21 L N -0.835 120.424 121.223 0.060 0.000 2.554 21 L HA 0.124 4.464 4.340 0.000 0.000 0.226 21 L C 1.427 178.266 176.870 -0.051 0.000 1.137 21 L CA 0.456 55.352 54.840 0.093 0.000 0.863 21 L CB 0.212 42.418 42.059 0.245 0.000 0.985 21 L HN 0.310 nan 8.230 nan 0.000 0.451 22 G N -0.708 108.007 108.800 -0.141 0.000 2.184 22 G HA2 -0.236 3.724 3.960 0.000 0.000 0.206 22 G HA3 -0.236 3.724 3.960 0.000 0.000 0.206 22 G C -0.070 174.491 174.900 -0.566 0.000 0.995 22 G CA -0.647 44.215 45.100 -0.395 0.000 0.651 22 G HN 0.136 nan 8.290 nan 0.000 0.511 23 F N 1.639 121.585 119.950 -0.008 0.000 2.508 23 F HA 0.695 5.222 4.527 0.000 0.000 0.325 23 F C 0.781 176.575 175.800 -0.009 0.000 1.090 23 F CA -0.139 57.856 58.000 -0.008 0.000 0.945 23 F CB 2.131 41.126 39.000 -0.008 0.000 1.156 23 F HN 0.166 nan 8.300 nan 0.000 0.463 24 T N 0.721 115.373 114.554 0.164 0.000 2.895 24 T HA 0.675 5.025 4.350 0.000 0.000 0.283 24 T C -0.465 174.294 174.700 0.098 0.000 1.014 24 T CA -0.914 61.245 62.100 0.099 0.000 1.037 24 T CB 1.026 69.925 68.868 0.051 0.000 1.006 24 T HN 0.479 nan 8.240 nan 0.000 0.468 25 L N 3.971 125.229 121.223 0.059 0.000 2.410 25 L HA 0.331 4.671 4.340 0.000 0.000 0.273 25 L C -1.378 175.512 176.870 0.033 0.000 1.152 25 L CA -1.671 53.191 54.840 0.037 0.000 0.855 25 L CB 0.134 42.204 42.059 0.019 0.000 1.129 25 L HN 0.609 nan 8.230 nan 0.000 0.463 26 P HA 0.180 nan 4.420 nan 0.000 0.274 26 P C -0.103 177.208 177.300 0.019 0.000 1.246 26 P CA -0.499 62.615 63.100 0.023 0.000 0.795 26 P CB 0.933 32.645 31.700 0.020 0.000 1.006 34 N N -0.972 117.712 118.700 -0.027 0.000 2.494 34 N HA 0.116 4.856 4.740 0.000 0.000 0.182 34 N C -0.033 175.545 175.510 0.114 0.000 1.076 34 N CA 1.305 54.381 53.050 0.043 0.000 0.908 34 N CB -0.137 38.397 38.487 0.079 0.000 0.967 34 N HN 0.625 nan 8.380 nan 0.000 0.449 35 Y N -1.050 119.235 120.300 -0.025 0.000 2.446 35 Y HA 0.660 5.210 4.550 0.000 0.000 0.338 35 Y C -0.182 175.689 175.900 -0.048 0.000 1.055 35 Y CA -1.681 56.401 58.100 -0.030 0.000 1.101 35 Y CB 0.741 39.194 38.460 -0.012 0.000 1.221 35 Y HN -0.307 nan 8.280 nan 0.000 0.460 36 V N -0.552 119.338 119.914 -0.041 0.000 2.919 36 V HA 0.549 4.669 4.120 0.000 0.000 0.316 36 V C -2.201 173.830 176.094 -0.106 0.000 1.077 36 V CA -2.466 59.727 62.300 -0.178 0.000 0.977 36 V CB 1.675 33.364 31.823 -0.224 0.000 1.039 36 V HN 0.738 nan 8.190 nan 0.000 0.441 37 P HA 0.101 nan 4.420 nan 0.000 0.226 37 P C -0.224 177.156 177.300 0.134 0.000 1.153 37 P CA 1.131 64.228 63.100 -0.006 0.000 0.777 37 P CB -0.216 31.498 31.700 0.023 0.000 0.794 38 F N -2.661 117.330 119.950 0.068 0.000 2.719 38 F HA 0.668 5.195 4.527 0.000 0.000 0.309 38 F C -1.056 174.794 175.800 0.083 0.000 1.138 38 F CA -1.222 56.830 58.000 0.088 0.000 0.943 38 F CB 0.605 39.648 39.000 0.071 0.000 1.304 38 F HN -0.247 nan 8.300 nan 0.000 0.445 39 T N -0.421 114.358 114.554 0.376 0.000 2.896 39 T HA 0.854 5.204 4.350 0.000 0.000 0.297 39 T C -1.222 173.669 174.700 0.319 0.000 1.108 39 T CA -0.771 61.489 62.100 0.268 0.000 1.004 39 T CB 2.119 71.056 68.868 0.115 0.000 1.159 39 T HN 0.812 nan 8.240 nan 0.000 0.499 40 I N 1.385 122.095 120.570 0.234 0.000 2.498 40 I HA 0.592 4.762 4.170 0.000 0.000 0.290 40 I C -0.390 175.816 176.117 0.148 0.000 1.032 40 I CA -0.782 60.638 61.300 0.201 0.000 1.073 40 I CB 2.259 40.353 38.000 0.157 0.000 1.251 40 I HN 0.736 nan 8.210 nan 0.000 0.426 41 S N 4.020 119.818 115.700 0.164 0.000 2.707 41 S HA 0.730 5.200 4.470 0.000 0.000 0.303 41 S C 0.265 174.930 174.600 0.109 0.000 1.132 41 S CA 0.354 58.622 58.200 0.114 0.000 1.046 41 S CB 1.022 64.278 63.200 0.095 0.000 1.004 41 S HN 1.131 nan 8.310 nan 0.000 0.483 42 G N 5.201 114.046 108.800 0.075 0.000 2.596 42 G HA2 -0.348 3.612 3.960 0.000 0.000 0.304 42 G HA3 -0.348 3.612 3.960 0.000 0.000 0.304 42 G C 0.237 175.174 174.900 0.062 0.000 1.189 42 G CA 0.685 45.822 45.100 0.062 0.000 0.986 42 G HN 1.291 nan 8.290 nan 0.000 0.548 43 N N 0.761 119.495 118.700 0.057 0.000 2.273 43 N HA 0.377 5.117 4.740 0.000 0.000 0.231 43 N C 0.157 175.692 175.510 0.043 0.000 1.134 43 N CA 0.023 53.101 53.050 0.046 0.000 0.856 43 N CB 0.127 38.635 38.487 0.035 0.000 1.068 43 N HN 0.615 nan 8.380 nan 0.000 0.510 44 L N 0.743 122.010 121.223 0.072 0.000 2.296 44 L HA 0.454 4.794 4.340 0.000 0.000 0.286 44 L C -0.877 176.062 176.870 0.115 0.000 1.023 44 L CA -1.239 53.636 54.840 0.059 0.000 0.812 44 L CB 1.787 43.901 42.059 0.091 0.000 1.223 44 L HN 0.061 nan 8.230 nan 0.000 0.421 45 L N 4.183 125.424 121.223 0.029 0.000 2.287 45 L HA 0.409 4.749 4.340 0.000 0.000 0.287 45 L C -1.240 175.645 176.870 0.026 0.000 1.022 45 L CA 0.052 54.937 54.840 0.075 0.000 0.814 45 L CB 0.749 42.797 42.059 -0.019 0.000 1.217 45 L HN 0.270 nan 8.230 nan 0.000 0.420 46 Y N 4.474 124.830 120.300 0.094 0.000 2.353 46 Y HA 0.521 5.071 4.550 0.000 0.000 0.340 46 Y C -0.063 175.921 175.900 0.141 0.000 0.972 46 Y CA -0.568 57.591 58.100 0.098 0.000 1.157 46 Y CB 1.622 40.140 38.460 0.096 0.000 1.157 46 Y HN 0.328 nan 8.280 nan 0.000 0.495 47 V N 3.675 123.710 119.914 0.202 0.000 2.427 47 V HA 0.250 4.370 4.120 0.000 0.000 0.286 47 V C 0.168 176.382 176.094 0.200 0.000 1.034 47 V CA -0.837 61.585 62.300 0.203 0.000 0.893 47 V CB 1.447 33.332 31.823 0.105 0.000 0.982 47 V HN 0.790 nan 8.190 nan 0.000 0.452 48 S N 2.953 118.781 115.700 0.214 0.000 2.573 48 S HA 0.244 4.714 4.470 0.000 0.000 0.277 48 S C 0.928 175.631 174.600 0.171 0.000 1.346 48 S CA 0.060 58.377 58.200 0.194 0.000 1.034 48 S CB 0.719 64.043 63.200 0.207 0.000 0.879 48 S HN 1.144 nan 8.310 nan 0.000 0.528 49 G N 2.284 111.189 108.800 0.175 0.000 2.150 49 G HA2 0.125 4.085 3.960 0.000 0.000 0.250 49 G HA3 0.125 4.085 3.960 0.000 0.000 0.250 49 G C -0.277 174.712 174.900 0.148 0.000 1.179 49 G CA -0.221 44.987 45.100 0.180 0.000 0.934 49 G HN 0.478 nan 8.290 nan 0.000 0.453 50 Q N 1.238 121.112 119.800 0.123 0.000 2.274 50 Q HA 0.509 4.849 4.340 0.000 0.000 0.260 50 Q C 0.254 176.301 176.000 0.079 0.000 0.974 50 Q CA -0.490 55.364 55.803 0.086 0.000 0.876 50 Q CB 2.377 31.145 28.738 0.051 0.000 1.297 50 Q HN 0.482 nan 8.270 nan 0.000 0.446 51 L N 2.263 123.521 121.223 0.058 0.000 2.331 51 L HA 0.597 4.937 4.340 0.000 0.000 0.268 51 L C -2.036 174.846 176.870 0.020 0.000 1.015 51 L CA -2.066 52.804 54.840 0.051 0.000 0.807 51 L CB 1.102 43.188 42.059 0.045 0.000 1.293 51 L HN 0.368 nan 8.230 nan 0.000 0.451 55 S N 2.604 118.316 115.700 0.020 0.000 3.549 55 S HA -0.226 4.244 4.470 0.000 0.000 0.366 55 S C 0.977 175.574 174.600 -0.004 0.000 1.012 55 S CA 1.581 59.786 58.200 0.008 0.000 1.141 55 S CB -1.556 61.648 63.200 0.007 0.000 0.910 55 S HN 1.434 nan 8.310 nan 0.000 0.471 56 G N -0.303 108.491 108.800 -0.011 0.000 2.162 56 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 56 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 56 G C -0.219 174.655 174.900 -0.044 0.000 0.976 56 G CA 0.766 45.849 45.100 -0.028 0.000 0.655 56 G HN 0.733 nan 8.290 nan 0.000 0.533 57 K N -0.194 120.184 120.400 -0.036 0.000 2.435 57 K HA 0.630 4.950 4.320 0.000 0.000 0.251 57 K C -0.000 176.577 176.600 -0.039 0.000 0.954 57 K CA -1.266 54.996 56.287 -0.042 0.000 0.820 57 K CB 1.959 34.448 32.500 -0.018 0.000 1.292 57 K HN 0.001 nan 8.250 nan 0.000 0.436 58 I N 2.469 123.011 120.570 -0.047 0.000 2.505 58 I HA -0.016 4.154 4.170 0.000 0.000 0.287 58 I C 1.165 177.285 176.117 0.004 0.000 1.104 58 I CA 0.437 61.722 61.300 -0.024 0.000 1.387 58 I CB 0.662 38.656 38.000 -0.009 0.000 1.404 58 I HN 0.892 nan 8.210 nan 0.000 0.528 59 A N 6.970 129.798 122.820 0.013 0.000 2.081 59 A HA 0.212 4.532 4.320 0.000 0.000 0.214 59 A C 0.742 178.339 177.584 0.022 0.000 1.158 59 A CA 0.506 52.556 52.037 0.021 0.000 0.724 59 A CB 0.355 19.376 19.000 0.034 0.000 0.826 59 A HN 0.470 nan 8.150 nan 0.000 0.463 60 V N 1.104 121.032 119.914 0.023 0.000 2.524 60 V HA 0.501 4.621 4.120 0.000 0.000 0.297 60 V C -0.419 175.688 176.094 0.021 0.000 1.035 60 V CA -0.071 62.240 62.300 0.018 0.000 0.867 60 V CB 1.454 33.286 31.823 0.016 0.000 1.004 60 V HN 0.462 nan 8.190 nan 0.000 0.426 61 T N 0.653 115.217 114.554 0.017 0.000 2.906 61 T HA 0.962 5.312 4.350 0.000 0.000 0.295 61 T C 0.100 174.804 174.700 0.006 0.000 1.075 61 T CA -0.121 61.993 62.100 0.023 0.000 1.005 61 T CB 1.975 70.864 68.868 0.036 0.000 1.136 61 T HN 2.115 nan 8.240 nan 0.000 0.498 62 G N 0.395 109.199 108.800 0.007 0.000 2.710 62 G HA2 0.024 3.984 3.960 0.000 0.000 0.668 62 G HA3 0.024 3.984 3.960 0.000 0.000 0.668 62 G C -1.087 173.796 174.900 -0.028 0.000 1.320 62 G CA -0.690 44.405 45.100 -0.009 0.000 0.860 62 G HN 1.005 nan 8.290 nan 0.000 0.538 63 L N 0.144 121.344 121.223 -0.039 0.000 2.305 63 L HA 0.464 4.804 4.340 0.000 0.000 0.281 63 L C 1.000 177.791 176.870 -0.131 0.000 1.085 63 L CA -1.090 53.714 54.840 -0.060 0.000 0.813 63 L CB 1.391 43.431 42.059 -0.032 0.000 1.157 63 L HN 0.482 nan 8.230 nan 0.000 0.436 64 V N 2.900 122.676 119.914 -0.229 0.000 2.529 64 V HA 0.264 4.384 4.120 0.000 0.000 0.292 64 V C 1.178 176.952 176.094 -0.533 0.000 1.028 64 V CA 1.010 63.011 62.300 -0.499 0.000 1.074 64 V CB 0.463 31.786 31.823 -0.834 0.000 0.958 64 V HN 1.139 nan 8.190 nan 0.000 0.481 65 G N 3.994 112.558 108.800 -0.394 0.000 2.176 65 G HA2 -0.250 3.710 3.960 0.000 0.000 0.232 65 G HA3 -0.250 3.710 3.960 0.000 0.000 0.232 65 G C 0.831 175.706 174.900 -0.041 0.000 0.986 65 G CA 0.656 45.684 45.100 -0.121 0.000 0.643 65 G HN 0.728 nan 8.290 nan 0.000 0.522 66 R N -0.899 119.560 120.500 -0.069 0.000 3.275 66 R HA 0.189 4.529 4.340 0.000 0.000 0.154 66 R C 1.171 177.449 176.300 -0.037 0.000 0.843 66 R CA 0.638 56.719 56.100 -0.032 0.000 1.027 66 R CB -0.102 30.187 30.300 -0.019 0.000 1.423 66 R HN 0.127 nan 8.270 nan 0.000 0.530 67 D N 0.095 120.466 120.400 -0.049 0.000 2.301 67 D HA 0.133 4.773 4.640 0.000 0.000 0.206 67 D C -0.125 176.147 176.300 -0.047 0.000 0.979 67 D CA 0.642 54.619 54.000 -0.038 0.000 0.874 67 D CB 1.274 42.056 40.800 -0.030 0.000 0.968 67 D HN -0.035 nan 8.370 nan 0.000 0.510 68 V N 2.164 122.031 119.914 -0.079 0.000 2.760 68 V HA 0.148 4.268 4.120 0.000 0.000 0.309 68 V C -0.659 175.358 176.094 -0.127 0.000 1.077 68 V CA -0.986 61.261 62.300 -0.087 0.000 0.910 68 V CB 2.587 34.356 31.823 -0.091 0.000 1.008 68 V HN 0.015 nan 8.190 nan 0.000 0.424 69 D N 3.126 123.474 120.400 -0.087 0.000 2.466 69 D HA 0.324 4.964 4.640 0.000 0.000 0.262 69 D C 1.072 177.324 176.300 -0.081 0.000 1.177 69 D CA -0.496 53.457 54.000 -0.078 0.000 1.035 69 D CB 1.100 41.885 40.800 -0.025 0.000 1.105 69 D HN 0.098 nan 8.370 nan 0.000 0.551 70 V N 0.166 120.066 119.914 -0.023 0.000 2.343 70 V HA -0.195 3.925 4.120 0.000 0.000 0.247 70 V C 2.478 178.578 176.094 0.010 0.000 1.051 70 V CA 2.478 64.789 62.300 0.019 0.000 1.036 70 V CB -1.181 30.703 31.823 0.101 0.000 0.654 70 V HN 0.757 nan 8.190 nan 0.000 0.451 71 A N -0.372 122.454 122.820 0.010 0.000 1.877 71 A HA -0.208 4.112 4.320 0.000 0.000 0.216 71 A C 2.490 180.081 177.584 0.011 0.000 1.186 71 A CA 2.294 54.339 52.037 0.014 0.000 0.620 71 A CB -0.729 18.280 19.000 0.014 0.000 0.822 71 A HN 0.507 nan 8.150 nan 0.000 0.443 72 S N -0.178 115.520 115.700 -0.002 0.000 2.382 72 S HA -0.014 4.456 4.470 0.000 0.000 0.228 72 S C 2.243 176.840 174.600 -0.005 0.000 1.027 72 S CA 1.118 59.316 58.200 -0.002 0.000 0.991 72 S CB -0.404 62.787 63.200 -0.014 0.000 0.823 72 S HN 0.790 nan 8.310 nan 0.000 0.469 73 A N 1.218 124.022 122.820 -0.027 0.000 1.969 73 A HA -0.114 4.206 4.320 0.000 0.000 0.218 73 A C 2.070 179.655 177.584 0.002 0.000 1.169 73 A CA 1.100 53.120 52.037 -0.028 0.000 0.635 73 A CB -0.497 18.457 19.000 -0.076 0.000 0.810 73 A HN 0.519 nan 8.150 nan 0.000 0.445 74 Q N -1.040 118.767 119.800 0.013 0.000 2.084 74 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 74 Q C 2.318 178.337 176.000 0.032 0.000 0.978 74 Q CA 1.629 57.445 55.803 0.022 0.000 0.844 74 Q CB -0.165 28.589 28.738 0.027 0.000 0.898 74 Q HN 0.565 nan 8.270 nan 0.000 0.426 75 R N 0.974 121.503 120.500 0.049 0.000 2.081 75 R HA -0.113 4.227 4.340 0.000 0.000 0.235 75 R C 1.941 178.275 176.300 0.057 0.000 1.131 75 R CA 1.613 57.765 56.100 0.087 0.000 0.960 75 R CB -0.688 29.667 30.300 0.091 0.000 0.856 75 R HN 0.246 nan 8.270 nan 0.000 0.436 76 A N 0.372 123.210 122.820 0.031 0.000 1.883 76 A HA -0.079 4.241 4.320 0.000 0.000 0.217 76 A C 2.418 179.999 177.584 -0.005 0.000 1.186 76 A CA 1.945 53.993 52.037 0.018 0.000 0.624 76 A CB -1.232 17.777 19.000 0.014 0.000 0.822 76 A HN 0.497 nan 8.150 nan 0.000 0.444 77 A N -0.357 122.458 122.820 -0.008 0.000 1.908 77 A HA -0.216 4.104 4.320 0.000 0.000 0.218 77 A C 1.921 179.457 177.584 -0.080 0.000 1.181 77 A CA 1.842 53.861 52.037 -0.029 0.000 0.627 77 A CB -0.598 18.393 19.000 -0.015 0.000 0.818 77 A HN 0.658 nan 8.150 nan 0.000 0.445 78 E N -0.299 119.843 120.200 -0.097 0.000 2.058 78 E HA -0.170 4.180 4.350 0.000 0.000 0.194 78 E C 1.974 178.354 176.600 -0.366 0.000 0.997 78 E CA 1.289 57.542 56.400 -0.244 0.000 0.801 78 E CB -0.295 29.275 29.700 -0.215 0.000 0.746 78 E HN 0.639 nan 8.360 nan 0.000 0.450 79 L N 0.338 121.433 121.223 -0.214 0.000 2.046 79 L HA -0.241 4.099 4.340 0.000 0.000 0.208 79 L C 2.644 179.442 176.870 -0.119 0.000 1.077 79 L CA 0.784 55.530 54.840 -0.156 0.000 0.747 79 L CB -0.436 41.617 42.059 -0.011 0.000 0.896 79 L HN 0.340 nan 8.230 nan 0.000 0.432 80 C N -0.232 119.020 119.300 -0.080 0.000 2.413 80 C HA -0.214 4.246 4.460 0.000 0.000 0.276 80 C C 3.158 178.098 174.990 -0.085 0.000 1.236 80 C CA 0.782 59.769 59.018 -0.052 0.000 1.735 80 C CB -1.173 26.553 27.740 -0.023 0.000 2.031 80 C HN 0.637 nan 8.230 nan 0.000 0.474 81 A N 0.152 122.893 122.820 -0.132 0.000 1.908 81 A HA -0.121 4.199 4.320 0.000 0.000 0.218 81 A C 2.296 179.785 177.584 -0.158 0.000 1.181 81 A CA 2.223 54.168 52.037 -0.153 0.000 0.627 81 A CB -0.778 18.114 19.000 -0.180 0.000 0.818 81 A HN 0.383 nan 8.150 nan 0.000 0.445 82 V N 0.536 120.321 119.914 -0.214 0.000 2.407 82 V HA -0.278 3.842 4.120 0.000 0.000 0.248 82 V C 2.190 178.232 176.094 -0.088 0.000 1.055 82 V CA 2.344 64.535 62.300 -0.181 0.000 1.049 82 V CB -1.129 30.543 31.823 -0.252 0.000 0.662 82 V HN 0.638 nan 8.190 nan 0.000 0.455 83 N N -0.044 118.615 118.700 -0.069 0.000 2.188 83 N HA -0.064 4.676 4.740 0.000 0.000 0.184 83 N C 1.733 177.235 175.510 -0.013 0.000 1.018 83 N CA 1.231 54.266 53.050 -0.025 0.000 0.858 83 N CB -0.224 38.256 38.487 -0.011 0.000 0.989 83 N HN 0.413 nan 8.380 nan 0.000 0.426 84 I N 0.518 121.069 120.570 -0.031 0.000 2.163 84 I HA -0.282 3.888 4.170 0.000 0.000 0.243 84 I C 1.776 177.868 176.117 -0.041 0.000 1.085 84 I CA 1.104 62.387 61.300 -0.028 0.000 1.347 84 I CB -0.256 37.709 38.000 -0.058 0.000 1.044 84 I HN 0.161 nan 8.210 nan 0.000 0.408 85 L N 0.337 121.524 121.223 -0.060 0.000 2.083 85 L HA -0.195 4.145 4.340 0.000 0.000 0.209 85 L C 2.842 179.685 176.870 -0.044 0.000 1.083 85 L CA 1.216 56.020 54.840 -0.060 0.000 0.752 85 L CB -0.740 41.280 42.059 -0.065 0.000 0.899 85 L HN 0.244 nan 8.230 nan 0.000 0.433 86 A N -0.511 122.293 122.820 -0.026 0.000 1.908 86 A HA -0.233 4.087 4.320 0.000 0.000 0.218 86 A C 2.278 179.864 177.584 0.004 0.000 1.181 86 A CA 1.434 53.468 52.037 -0.005 0.000 0.627 86 A CB -0.382 18.624 19.000 0.010 0.000 0.818 86 A HN 0.397 nan 8.150 nan 0.000 0.445 87 Q N -0.289 119.523 119.800 0.020 0.000 2.084 87 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 87 Q C 2.351 178.258 176.000 -0.155 0.000 0.978 87 Q CA 1.582 57.417 55.803 0.054 0.000 0.844 87 Q CB -0.954 27.877 28.738 0.155 0.000 0.898 87 Q HN 0.494 nan 8.270 nan 0.000 0.426 88 V N 1.653 121.478 119.914 -0.148 0.000 2.343 88 V HA -0.256 3.864 4.120 0.000 0.000 0.247 88 V C 2.490 178.466 176.094 -0.196 0.000 1.051 88 V CA 1.991 64.165 62.300 -0.211 0.000 1.036 88 V CB -0.585 31.161 31.823 -0.128 0.000 0.654 88 V HN 0.363 nan 8.190 nan 0.000 0.451 89 K N 0.359 120.690 120.400 -0.115 0.000 2.032 89 K HA -0.209 4.111 4.320 0.000 0.000 0.209 89 K C 2.196 178.746 176.600 -0.084 0.000 1.048 89 K CA 1.708 57.950 56.287 -0.076 0.000 0.927 89 K CB -0.355 32.122 32.500 -0.037 0.000 0.712 89 K HN 0.421 nan 8.250 nan 0.000 0.441 90 A N 1.034 123.806 122.820 -0.080 0.000 1.902 90 A HA -0.096 4.224 4.320 0.000 0.000 0.217 90 A C 2.338 179.844 177.584 -0.131 0.000 1.181 90 A CA 1.866 53.889 52.037 -0.023 0.000 0.623 90 A CB -0.847 18.230 19.000 0.128 0.000 0.818 90 A HN 0.500 nan 8.150 nan 0.000 0.443 91 A N -0.579 121.912 122.820 -0.547 0.000 1.978 91 A HA 0.020 4.340 4.320 0.000 0.000 0.220 91 A C 1.781 179.204 177.584 -0.268 0.000 1.170 91 A CA 1.411 52.979 52.037 -0.782 0.000 0.636 91 A CB -0.446 17.808 19.000 -1.243 0.000 0.810 91 A HN 0.473 nan 8.150 nan 0.000 0.448 92 L N -1.302 119.811 121.223 -0.183 0.000 2.741 92 L HA 0.169 4.509 4.340 0.000 0.000 0.237 92 L C -0.158 176.691 176.870 -0.035 0.000 1.178 92 L CA -0.094 54.697 54.840 -0.081 0.000 0.973 92 L CB -0.681 41.341 42.059 -0.062 0.000 1.255 92 L HN 0.488 nan 8.230 nan 0.000 0.498 93 N N 0.776 119.459 118.700 -0.028 0.000 2.735 93 N HA -0.237 4.503 4.740 0.000 0.000 0.248 93 N C 0.969 176.480 175.510 0.003 0.000 1.083 93 N CA 0.402 53.452 53.050 -0.001 0.000 0.703 93 N CB -0.947 37.543 38.487 0.005 0.000 1.005 93 N HN 0.634 nan 8.380 nan 0.000 0.550 94 G N -0.868 107.930 108.800 -0.004 0.000 2.179 94 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 94 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 94 G C -0.412 174.493 174.900 0.008 0.000 0.990 94 G CA 0.150 45.252 45.100 0.003 0.000 0.646 94 G HN 0.495 nan 8.290 nan 0.000 0.517 95 D N 0.519 120.927 120.400 0.014 0.000 2.458 95 D HA 0.570 5.210 4.640 0.000 0.000 0.258 95 D C 1.803 178.120 176.300 0.028 0.000 1.134 95 D CA -0.558 53.467 54.000 0.041 0.000 0.915 95 D CB 0.258 41.115 40.800 0.094 0.000 1.028 95 D HN 0.118 nan 8.370 nan 0.000 0.508 96 L N 1.414 122.636 121.223 -0.001 0.000 2.349 96 L HA -0.135 4.205 4.340 0.000 0.000 0.220 96 L C 2.235 179.094 176.870 -0.019 0.000 1.130 96 L CA 0.909 55.737 54.840 -0.020 0.000 0.791 96 L CB -0.373 41.666 42.059 -0.033 0.000 0.918 96 L HN 0.374 nan 8.230 nan 0.000 0.444 97 S N -0.723 114.971 115.700 -0.010 0.000 2.481 97 S HA -0.122 4.348 4.470 0.000 0.000 0.231 97 S C 1.674 176.287 174.600 0.023 0.000 0.996 97 S CA 0.454 58.616 58.200 -0.063 0.000 0.942 97 S CB -0.186 62.917 63.200 -0.162 0.000 0.768 97 S HN 0.426 nan 8.310 nan 0.000 0.520 98 K N 0.658 121.137 120.400 0.132 0.000 2.525 98 K HA 0.250 4.570 4.320 0.000 0.000 0.192 98 K C -0.062 176.577 176.600 0.065 0.000 1.029 98 K CA 0.060 56.445 56.287 0.163 0.000 1.029 98 K CB -0.223 32.363 32.500 0.143 0.000 0.814 98 K HN 0.502 nan 8.250 nan 0.000 0.503 99 I N 1.931 122.511 120.570 0.017 0.000 2.587 99 I HA -0.054 4.116 4.170 0.000 0.000 0.284 99 I C 1.477 177.594 176.117 0.001 0.000 1.134 99 I CA 0.184 61.481 61.300 -0.006 0.000 1.410 99 I CB 0.640 38.623 38.000 -0.027 0.000 1.392 99 I HN 0.095 nan 8.210 nan 0.000 0.545 100 R N 4.041 124.545 120.500 0.007 0.000 2.075 100 R HA 0.155 4.495 4.340 0.000 0.000 0.220 100 R C 0.523 176.823 176.300 -0.001 0.000 1.118 100 R CA 0.330 56.435 56.100 0.009 0.000 0.986 100 R CB 0.139 30.451 30.300 0.019 0.000 0.884 100 R HN 0.478 nan 8.270 nan 0.000 0.439 101 R N 0.124 120.620 120.500 -0.006 0.000 2.561 101 R HA 0.171 4.511 4.340 0.000 0.000 0.266 101 R C -1.759 174.534 176.300 -0.011 0.000 1.091 101 R CA -0.346 55.752 56.100 -0.004 0.000 0.927 101 R CB 1.523 31.822 30.300 -0.001 0.000 1.240 101 R HN -0.158 nan 8.270 nan 0.000 0.449 102 V N 6.962 126.878 119.914 0.002 0.000 2.415 102 V HA 0.119 4.239 4.120 0.000 0.000 0.267 102 V C 1.320 177.428 176.094 0.023 0.000 1.042 102 V CA -0.297 61.999 62.300 -0.008 0.000 1.000 102 V CB 0.736 32.551 31.823 -0.012 0.000 1.015 102 V HN 0.725 nan 8.190 nan 0.000 0.478 103 I N 3.153 123.711 120.570 -0.020 0.000 2.333 103 I HA 0.115 4.285 4.170 0.000 0.000 0.246 103 I C 0.976 177.099 176.117 0.011 0.000 1.106 103 I CA 1.145 62.436 61.300 -0.014 0.000 1.411 103 I CB -0.234 37.732 38.000 -0.056 0.000 1.082 103 I HN 0.582 nan 8.210 nan 0.000 0.420 104 K N 0.473 120.862 120.400 -0.019 0.000 2.557 104 K HA 0.542 4.862 4.320 0.000 0.000 0.257 104 K C -1.733 174.828 176.600 -0.065 0.000 0.933 104 K CA -0.247 56.033 56.287 -0.011 0.000 0.820 104 K CB 1.476 33.955 32.500 -0.034 0.000 1.330 104 K HN -0.056 nan 8.250 nan 0.000 0.432 105 L N 3.533 124.720 121.223 -0.059 0.000 2.346 105 L HA 0.547 4.888 4.340 0.000 0.000 0.276 105 L C -0.644 176.147 176.870 -0.131 0.000 1.006 105 L CA -1.041 53.718 54.840 -0.135 0.000 0.817 105 L CB 2.062 43.986 42.059 -0.225 0.000 1.272 105 L HN 0.672 nan 8.230 nan 0.000 0.421 106 N N 1.377 119.953 118.700 -0.206 0.000 2.444 106 N HA 0.471 5.211 4.740 0.000 0.000 0.262 106 N C -0.209 174.879 175.510 -0.702 0.000 0.974 106 N CA -0.289 52.507 53.050 -0.423 0.000 0.933 106 N CB 1.809 40.058 38.487 -0.397 0.000 1.137 106 N HN 0.743 nan 8.380 nan 0.000 0.498 107 G N 1.690 110.142 108.800 -0.580 0.000 2.347 107 G HA2 0.483 4.443 3.960 0.000 0.000 0.314 107 G HA3 0.483 4.443 3.960 0.000 0.000 0.314 107 G C -1.034 173.611 174.900 -0.425 0.000 1.126 107 G CA -0.317 44.536 45.100 -0.412 0.000 0.929 107 G HN 0.373 nan 8.290 nan 0.000 0.441 108 F N 2.355 122.332 119.950 0.045 0.000 2.388 108 F HA 0.424 4.951 4.527 0.000 0.000 0.358 108 F C 0.102 175.934 175.800 0.054 0.000 1.122 108 F CA -1.056 56.973 58.000 0.049 0.000 1.056 108 F CB 2.197 41.221 39.000 0.040 0.000 1.155 108 F HN 0.142 nan 8.300 nan 0.000 0.461 109 V N 3.477 123.526 119.914 0.225 0.000 2.378 109 V HA 0.602 4.722 4.120 0.000 0.000 0.288 109 V C 0.221 176.400 176.094 0.141 0.000 1.016 109 V CA -1.251 61.145 62.300 0.161 0.000 0.840 109 V CB 1.227 33.159 31.823 0.181 0.000 0.994 109 V HN 0.874 nan 8.190 nan 0.000 0.431 110 A N 4.370 127.243 122.820 0.090 0.000 2.515 110 A HA 0.554 4.874 4.320 0.000 0.000 0.263 110 A C 0.471 178.075 177.584 0.033 0.000 1.096 110 A CA 0.319 52.390 52.037 0.058 0.000 0.769 110 A CB -0.074 18.945 19.000 0.031 0.000 1.040 110 A HN 0.775 nan 8.150 nan 0.000 0.505 111 S N 0.853 116.597 115.700 0.073 0.000 2.541 111 S HA 0.553 5.023 4.470 0.000 0.000 0.280 111 S C 0.023 174.684 174.600 0.102 0.000 1.112 111 S CA -0.450 57.818 58.200 0.114 0.000 0.925 111 S CB 1.660 65.030 63.200 0.283 0.000 1.067 111 S HN 1.359 nan 8.310 nan 0.000 0.479 112 V N 1.032 121.005 119.914 0.099 0.000 3.051 112 V HA 0.352 4.472 4.120 0.000 0.000 0.306 112 V C -2.156 174.020 176.094 0.137 0.000 1.083 112 V CA -1.267 61.092 62.300 0.098 0.000 1.104 112 V CB -0.073 31.796 31.823 0.077 0.000 1.027 112 V HN 0.628 nan 8.190 nan 0.000 0.483 113 P HA -0.014 nan 4.420 nan 0.000 0.222 113 P C 0.980 178.328 177.300 0.080 0.000 1.147 113 P CA 0.999 64.148 63.100 0.081 0.000 0.790 113 P CB 0.163 31.895 31.700 0.053 0.000 0.780 114 E N -1.751 118.506 120.200 0.095 0.000 2.435 114 E HA 0.014 4.364 4.350 0.000 0.000 0.195 114 E C 0.257 176.926 176.600 0.114 0.000 1.029 114 E CA 0.063 56.514 56.400 0.086 0.000 0.865 114 E CB -0.612 29.135 29.700 0.078 0.000 0.833 114 E HN 0.231 nan 8.360 nan 0.000 0.510 115 F N 1.090 121.056 119.950 0.026 0.000 2.445 115 F HA 0.201 4.728 4.527 0.000 0.000 0.359 115 F C 0.685 176.510 175.800 0.042 0.000 1.101 115 F CA -0.938 57.079 58.000 0.029 0.000 1.177 115 F CB 0.859 39.874 39.000 0.026 0.000 1.110 115 F HN -0.153 nan 8.300 nan 0.000 0.522 116 V N 1.882 121.316 119.914 -0.800 0.000 3.070 116 V HA 0.387 4.507 4.120 0.000 0.000 0.355 116 V C -0.119 175.684 176.094 -0.485 0.000 1.400 116 V CA -0.177 61.839 62.300 -0.473 0.000 1.170 116 V CB -0.127 31.582 31.823 -0.190 0.000 1.169 116 V HN 0.761 nan 8.190 nan 0.000 0.554 117 E N 0.430 119.974 120.200 -1.093 0.000 2.815 117 E HA 0.216 4.566 4.350 0.000 0.000 0.211 117 E C 0.812 177.204 176.600 -0.346 0.000 1.004 117 E CA -0.264 55.763 56.400 -0.622 0.000 1.173 117 E CB 0.884 30.317 29.700 -0.443 0.000 1.163 117 E HN 0.547 nan 8.360 nan 0.000 0.449 118 Q N 0.132 119.874 119.800 -0.097 0.000 2.170 118 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 118 Q C 1.982 178.036 176.000 0.089 0.000 0.976 118 Q CA 1.434 57.331 55.803 0.158 0.000 0.858 118 Q CB -0.286 28.556 28.738 0.174 0.000 0.907 118 Q HN 0.550 nan 8.270 nan 0.000 0.433 119 H N -0.205 118.867 119.070 0.004 0.000 2.353 119 H HA -0.077 4.479 4.556 0.000 0.000 0.300 119 H C 1.788 177.132 175.328 0.027 0.000 1.090 119 H CA 1.219 57.270 56.048 0.005 0.000 1.327 119 H CB -0.701 29.050 29.762 -0.018 0.000 1.383 119 H HN 0.263 nan 8.280 nan 0.000 0.508 120 L N 0.644 121.538 121.223 -0.547 0.000 2.093 120 L HA -0.107 4.233 4.340 0.000 0.000 0.208 120 L C 2.932 179.761 176.870 -0.068 0.000 1.085 120 L CA 0.753 55.431 54.840 -0.269 0.000 0.755 120 L CB -0.320 41.557 42.059 -0.303 0.000 0.904 120 L HN 0.099 nan 8.230 nan 0.000 0.435 121 V N 0.117 120.029 119.914 -0.002 0.000 2.261 121 V HA -0.281 3.839 4.120 0.000 0.000 0.246 121 V C 2.361 178.472 176.094 0.028 0.000 1.047 121 V CA 1.490 63.821 62.300 0.051 0.000 1.015 121 V CB -0.344 31.548 31.823 0.115 0.000 0.642 121 V HN 0.294 nan 8.190 nan 0.000 0.446 122 I N 0.764 121.353 120.570 0.031 0.000 2.676 122 I HA -0.111 4.059 4.170 0.000 0.000 0.259 122 I C 2.153 178.288 176.117 0.030 0.000 1.194 122 I CA 0.976 62.289 61.300 0.022 0.000 1.473 122 I CB -1.667 36.346 38.000 0.020 0.000 1.096 122 I HN 0.376 nan 8.210 nan 0.000 0.443 123 N N 1.675 120.393 118.700 0.030 0.000 2.258 123 N HA -0.157 4.583 4.740 0.000 0.000 0.187 123 N C 2.034 177.560 175.510 0.026 0.000 1.012 123 N CA 1.450 54.520 53.050 0.033 0.000 0.870 123 N CB -0.647 37.852 38.487 0.020 0.000 0.977 123 N HN 0.439 nan 8.380 nan 0.000 0.434 124 G N 0.446 109.255 108.800 0.015 0.000 2.446 124 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 124 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 124 G C 1.650 176.541 174.900 -0.015 0.000 1.168 124 G CA 1.296 46.401 45.100 0.008 0.000 0.771 124 G HN 0.474 nan 8.290 nan 0.000 0.551 125 A N 0.543 123.347 122.820 -0.027 0.000 1.872 125 A HA 0.080 4.400 4.320 0.000 0.000 0.214 125 A C 2.721 180.291 177.584 -0.022 0.000 1.187 125 A CA 2.168 54.168 52.037 -0.061 0.000 0.614 125 A CB -0.638 18.313 19.000 -0.081 0.000 0.826 125 A HN 0.307 nan 8.150 nan 0.000 0.442 126 S N 0.791 116.527 115.700 0.060 0.000 2.368 126 S HA -0.158 4.312 4.470 0.000 0.000 0.225 126 S C 1.886 176.573 174.600 0.145 0.000 1.030 126 S CA 1.428 59.762 58.200 0.224 0.000 0.999 126 S CB -0.466 62.899 63.200 0.274 0.000 0.844 126 S HN 0.651 nan 8.310 nan 0.000 0.459 127 N N 1.669 120.409 118.700 0.067 0.000 2.142 127 N HA -0.013 4.727 4.740 0.000 0.000 0.186 127 N C 1.721 177.249 175.510 0.031 0.000 1.023 127 N CA 0.688 53.764 53.050 0.043 0.000 0.852 127 N CB -0.658 37.848 38.487 0.032 0.000 0.998 127 N HN 0.344 nan 8.380 nan 0.000 0.424 128 L N 0.607 121.834 121.223 0.007 0.000 2.017 128 L HA -0.114 4.226 4.340 0.000 0.000 0.208 128 L C 1.844 178.702 176.870 -0.019 0.000 1.073 128 L CA 1.165 55.994 54.840 -0.019 0.000 0.745 128 L CB -0.174 41.827 42.059 -0.097 0.000 0.894 128 L HN 0.008 nan 8.230 nan 0.000 0.432 129 I N 0.512 121.070 120.570 -0.021 0.000 2.179 129 I HA -0.249 3.921 4.170 0.000 0.000 0.242 129 I C 2.845 178.977 176.117 0.026 0.000 1.088 129 I CA 1.576 62.864 61.300 -0.020 0.000 1.357 129 I CB -1.810 36.151 38.000 -0.066 0.000 1.051 129 I HN 0.370 nan 8.210 nan 0.000 0.409 130 A N 0.192 123.054 122.820 0.069 0.000 1.972 130 A HA -0.173 4.147 4.320 0.000 0.000 0.219 130 A C 2.410 180.006 177.584 0.020 0.000 1.169 130 A CA 2.212 54.279 52.037 0.049 0.000 0.635 130 A CB -0.976 18.050 19.000 0.043 0.000 0.810 130 A HN 0.420 nan 8.150 nan 0.000 0.446 131 T N -0.235 114.330 114.554 0.018 0.000 2.777 131 T HA -0.108 4.242 4.350 0.000 0.000 0.266 131 T C 1.961 176.665 174.700 0.006 0.000 1.040 131 T CA 1.990 64.098 62.100 0.013 0.000 1.141 131 T CB -0.526 68.355 68.868 0.022 0.000 0.868 131 T HN 0.639 nan 8.240 nan 0.000 0.444 132 V N -0.808 119.107 119.914 0.002 0.000 2.788 132 V HA 0.259 4.379 4.120 0.000 0.000 0.251 132 V C 1.904 177.988 176.094 -0.018 0.000 1.068 132 V CA 1.066 63.362 62.300 -0.006 0.000 1.090 132 V CB -0.699 31.120 31.823 -0.008 0.000 0.710 132 V HN 0.406 nan 8.190 nan 0.000 0.467 133 L N 0.534 121.748 121.223 -0.015 0.000 2.556 133 L HA 0.587 4.927 4.340 0.000 0.000 0.226 133 L C 1.627 178.486 176.870 -0.019 0.000 1.089 133 L CA 0.599 55.425 54.840 -0.022 0.000 0.864 133 L CB -0.296 41.752 42.059 -0.017 0.000 1.067 133 L HN 0.629 nan 8.230 nan 0.000 0.477 134 G N 1.386 110.180 108.800 -0.010 0.000 2.539 134 G HA2 -0.438 3.522 3.960 0.000 0.000 0.256 134 G HA3 -0.438 3.522 3.960 0.000 0.000 0.256 134 G C 0.626 175.523 174.900 -0.006 0.000 1.233 134 G CA 0.603 45.697 45.100 -0.010 0.000 0.936 134 G HN 0.294 nan 8.290 nan 0.000 0.571 135 E N 1.434 121.628 120.200 -0.010 0.000 2.070 135 E HA -0.064 4.286 4.350 0.000 0.000 0.197 135 E C 0.446 177.043 176.600 -0.005 0.000 1.004 135 E CA 2.636 59.030 56.400 -0.010 0.000 0.805 135 E CB -1.148 28.545 29.700 -0.012 0.000 0.744 135 E HN 0.364 nan 8.360 nan 0.000 0.451 136 P HA -0.061 nan 4.420 nan 0.000 0.221 136 P C 1.144 178.453 177.300 0.015 0.000 1.145 136 P CA 1.788 64.887 63.100 -0.001 0.000 0.795 136 P CB -0.272 31.421 31.700 -0.012 0.000 0.775 137 G N -0.735 108.080 108.800 0.025 0.000 2.534 137 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 137 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 137 G C 0.634 175.635 174.900 0.169 0.000 1.128 137 G CA -0.098 45.043 45.100 0.070 0.000 0.784 137 G HN 0.275 nan 8.290 nan 0.000 0.542 138 R N 1.421 121.958 120.500 0.063 0.000 2.347 138 R HA 0.349 4.689 4.340 0.000 0.000 0.304 138 R C -0.227 176.050 176.300 -0.038 0.000 1.072 138 R CA -0.165 55.907 56.100 -0.047 0.000 0.980 138 R CB 0.381 30.630 30.300 -0.085 0.000 0.986 138 R HN 0.529 nan 8.270 nan 0.000 0.448 139 H N 0.001 119.052 119.070 -0.031 0.000 2.895 139 H HA 0.542 5.098 4.556 0.000 0.000 0.373 139 H C -0.835 174.473 175.328 -0.034 0.000 1.174 139 H CA -1.189 54.836 56.048 -0.037 0.000 1.144 139 H CB 1.203 30.938 29.762 -0.046 0.000 1.793 139 H HN 0.628 nan 8.280 nan 0.000 0.551 140 A N 1.820 124.667 122.820 0.045 0.000 2.386 140 A HA 0.484 4.804 4.320 0.000 0.000 0.246 140 A C 0.394 178.032 177.584 0.090 0.000 1.089 140 A CA -0.281 51.769 52.037 0.022 0.000 0.790 140 A CB 0.395 19.403 19.000 0.012 0.000 1.042 140 A HN 0.818 nan 8.150 nan 0.000 0.497 141 R N -0.418 120.110 120.500 0.046 0.000 2.664 141 R HA 0.575 4.915 4.340 0.000 0.000 0.266 141 R C -1.781 174.519 176.300 0.000 0.000 1.046 141 R CA -0.011 56.120 56.100 0.052 0.000 0.885 141 R CB 1.633 31.996 30.300 0.105 0.000 1.254 141 R HN 1.236 nan 8.270 nan 0.000 0.465 142 A N 1.455 124.252 122.820 -0.038 0.000 2.386 142 A HA 0.862 5.182 4.320 0.000 0.000 0.311 142 A C -1.407 176.128 177.584 -0.082 0.000 1.068 142 A CA -0.277 51.731 52.037 -0.048 0.000 0.743 142 A CB 1.887 20.858 19.000 -0.049 0.000 1.258 142 A HN 0.786 nan 8.150 nan 0.000 0.429 143 A N 1.312 124.113 122.820 -0.032 0.000 2.353 143 A HA 0.728 5.048 4.320 0.000 0.000 0.299 143 A C -0.518 177.086 177.584 0.033 0.000 1.089 143 A CA -0.113 51.918 52.037 -0.010 0.000 0.736 143 A CB 0.889 19.919 19.000 0.049 0.000 1.195 143 A HN 2.265 nan 8.150 nan 0.000 0.447 144 V N 0.033 119.982 119.914 0.058 0.000 3.049 144 V HA 1.011 5.131 4.120 0.000 0.000 0.309 144 V C 0.255 176.448 176.094 0.166 0.000 1.148 144 V CA -0.058 62.312 62.300 0.116 0.000 0.990 144 V CB 1.339 33.250 31.823 0.147 0.000 1.039 144 V HN 1.377 nan 8.190 nan 0.000 0.430 148 S N -1.401 114.304 115.700 0.007 0.000 2.645 148 S HA 0.719 5.189 4.470 0.000 0.000 0.268 148 S C -1.428 173.168 174.600 -0.007 0.000 1.110 148 S CA -0.560 57.641 58.200 0.001 0.000 0.823 148 S CB 0.768 63.961 63.200 -0.012 0.000 1.091 148 S HN 0.870 nan 8.310 nan 0.000 0.466 149 L N 0.095 121.318 121.223 0.000 0.000 2.409 149 L HA 0.657 4.997 4.340 0.000 0.000 0.255 149 L C -2.788 174.085 176.870 0.005 0.000 1.027 149 L CA -2.574 52.268 54.840 0.003 0.000 0.834 149 L CB 2.265 44.352 42.059 0.046 0.000 1.426 149 L HN 0.457 nan 8.230 nan 0.000 0.411 150 P HA 0.069 nan 4.420 nan 0.000 0.263 150 P C -0.424 176.975 177.300 0.165 0.000 1.175 150 P CA 0.345 63.437 63.100 -0.013 0.000 0.761 150 P CB -0.005 31.755 31.700 0.101 0.000 0.794 151 F N 0.309 120.262 119.950 0.005 0.000 3.006 151 F HA -0.292 4.235 4.527 0.000 0.000 0.289 151 F C 1.151 176.955 175.800 0.007 0.000 0.772 151 F CA 0.927 58.933 58.000 0.009 0.000 1.162 151 F CB -2.596 36.414 39.000 0.016 0.000 1.382 151 F HN 0.397 nan 8.300 nan 0.000 0.406 152 N N -0.942 117.819 118.700 0.102 0.000 2.741 152 N HA -0.193 4.547 4.740 0.000 0.000 0.251 152 N C 0.356 175.916 175.510 0.082 0.000 1.112 152 N CA 0.814 53.905 53.050 0.069 0.000 0.750 152 N CB -0.961 37.558 38.487 0.053 0.000 1.119 152 N HN 0.875 nan 8.380 nan 0.000 0.561 153 A N -0.473 122.417 122.820 0.117 0.000 2.561 153 A HA 0.282 4.602 4.320 0.000 0.000 0.234 153 A C 1.475 179.096 177.584 0.062 0.000 1.055 153 A CA 0.864 52.957 52.037 0.093 0.000 0.756 153 A CB 0.162 19.230 19.000 0.114 0.000 0.986 153 A HN 0.380 nan 8.150 nan 0.000 0.505 154 S N 0.001 115.726 115.700 0.041 0.000 2.461 154 S HA 0.158 4.628 4.470 0.000 0.000 0.228 154 S C 0.398 175.023 174.600 0.041 0.000 1.005 154 S CA 0.950 59.162 58.200 0.020 0.000 0.942 154 S CB -0.123 63.072 63.200 -0.009 0.000 0.776 154 S HN 0.612 nan 8.310 nan 0.000 0.514 155 V N 0.823 120.774 119.914 0.061 0.000 2.932 155 V HA 0.503 4.623 4.120 0.000 0.000 0.307 155 V C -0.812 175.349 176.094 0.111 0.000 1.147 155 V CA -0.928 61.423 62.300 0.085 0.000 0.951 155 V CB 2.364 34.218 31.823 0.052 0.000 1.031 155 V HN 0.169 nan 8.190 nan 0.000 0.426 156 E N 3.219 123.525 120.200 0.176 0.000 2.292 156 E HA 0.760 5.110 4.350 0.000 0.000 0.272 156 E C -1.971 174.782 176.600 0.255 0.000 0.881 156 E CA -0.634 55.897 56.400 0.220 0.000 0.754 156 E CB 2.329 32.181 29.700 0.254 0.000 1.201 156 E HN 0.693 nan 8.360 nan 0.000 0.425 157 I N 3.512 124.177 120.570 0.158 0.000 2.534 157 I HA 0.279 4.449 4.170 0.000 0.000 0.288 157 I C -0.920 175.244 176.117 0.077 0.000 1.077 157 I CA -0.985 60.342 61.300 0.046 0.000 1.051 157 I CB 1.829 39.803 38.000 -0.043 0.000 1.234 157 I HN 0.548 nan 8.210 nan 0.000 0.425 158 D N 5.390 125.833 120.400 0.072 0.000 2.449 158 D HA 0.864 5.504 4.640 0.000 0.000 0.250 158 D C -0.847 175.454 176.300 0.001 0.000 1.050 158 D CA -0.722 53.335 54.000 0.095 0.000 1.024 158 D CB 2.164 43.088 40.800 0.207 0.000 1.218 158 D HN 0.668 nan 8.370 nan 0.000 0.566 159 A N -0.185 122.638 122.820 0.004 0.000 2.594 159 A HA 0.658 4.978 4.320 0.000 0.000 0.295 159 A C -1.284 176.232 177.584 -0.112 0.000 1.071 159 A CA -0.868 51.127 52.037 -0.069 0.000 0.685 159 A CB 1.102 20.048 19.000 -0.091 0.000 1.285 159 A HN 0.536 nan 8.150 nan 0.000 0.405 160 I N 1.171 121.628 120.570 -0.188 0.000 2.465 160 I HA 0.563 4.733 4.170 0.000 0.000 0.291 160 I C -0.996 175.000 176.117 -0.201 0.000 1.014 160 I CA -0.968 60.133 61.300 -0.333 0.000 1.093 160 I CB 2.080 39.799 38.000 -0.468 0.000 1.267 160 I HN 0.323 nan 8.210 nan 0.000 0.431 161 V N 5.065 124.874 119.914 -0.175 0.000 2.638 161 V HA 0.300 4.420 4.120 0.000 0.000 0.306 161 V C -0.181 175.865 176.094 -0.081 0.000 1.052 161 V CA -0.737 61.500 62.300 -0.105 0.000 0.885 161 V CB 1.980 33.749 31.823 -0.089 0.000 0.999 161 V HN 0.732 nan 8.190 nan 0.000 0.424 162 E N 4.917 125.086 120.200 -0.052 0.000 2.259 162 E HA 0.555 4.905 4.350 0.000 0.000 0.281 162 E C -0.811 175.782 176.600 -0.011 0.000 1.037 162 E CA -0.349 56.036 56.400 -0.025 0.000 0.854 162 E CB 1.033 30.725 29.700 -0.013 0.000 1.051 162 E HN 0.730 nan 8.360 nan 0.000 0.409 163 I N 0.612 121.183 120.570 0.001 0.000 3.002 163 I HA 0.529 4.699 4.170 0.000 0.000 0.310 163 I C -0.531 175.605 176.117 0.032 0.000 1.087 163 I CA -1.230 60.077 61.300 0.011 0.000 1.017 163 I CB 1.834 39.831 38.000 -0.004 0.000 1.226 163 I HN 0.381 nan 8.210 nan 0.000 0.443 164 D N 0.000 120.432 120.400 0.054 0.000 6.856 164 D HA 0.000 4.640 4.640 0.000 0.000 0.175 164 D CA 0.000 54.039 54.000 0.066 0.000 0.868 164 D CB 0.000 40.871 40.800 0.119 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683